N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide

C20H31BrN2O4S — CID 160958579

IUPACN-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(Br)cc1C(=O)C(=O)CCCCN
InChIInChI=1S/C20H31BrN2O4S/c1-2-3-4-5-6-9-14-28(26,27)23-18-12-11-16(21)15-17(18)20(25)19(24)10-7-8-13-22/h11-12,15,23H,2-10,13-14,22H2,1H3
InChIKeySWSIIHQOVLCJCX-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.43
Rot. Bonds15

About N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide

N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide (PubChem CID 160958579) has the molecular formula C20H31BrN2O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide
PubChem CID160958579
Molecular FormulaC20H31BrN2O4S
Molecular Weight475.45 g/mol
Exact Mass474.12
IUPAC NameN-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(Br)cc1C(=O)C(=O)CCCCN
InChIInChI=1S/C20H31BrN2O4S/c1-2-3-4-5-6-9-14-28(26,27)23-18-12-11-16(21)15-17(18)20(25)19(24)10-7-8-13-22/h11-12,15,23H,2-10,13-14,22H2,1H3
InChIKeySWSIIHQOVLCJCX-UHFFFAOYSA-N
XLogP4.43
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2,4-dibromophenyl)butane-1-sulfonamide
CID 106003329
N-(4-bromo-2-fluorophenyl)butane-1-sulfonamide
CID 6468897
3-amino-N-(4-bromo-2-methylphenyl)propane-1-sulfonamide
CID 60910330
N-(4-bromo-2-oxamoylphenyl)octanamide
CID 102529539
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
CID 44608762
N-(2-amino-4-bromophenyl)nonanamide
CID 65449103
N-(2-amino-4-bromophenyl)propane-1-sulfonamide
CID 29008435
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide?
The IUPAC name of N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide (CID 160958579) is N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide.
What is the SMILES notation for N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide?
The canonical SMILES for N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)Nc1ccc(Br)cc1C(=O)C(=O)CCCCN.
What is the InChIKey of N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide?
The InChIKey is SWSIIHQOVLCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O4S/c1-2-3-4-5-6-9-14-28(26,27)23-18-12-11-16(21)15-17(18)20(25)19(24)10-7-8-13-22/h11-12,15,23H,2-10,13-14,22H2,1H3.
What are the key properties of N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide?
N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide has a molecular weight of 475.45 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide is sourced from PubChem (CID 160958579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).